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Nondilute diffusion from first principles: Li diffusion in

โœ Scribed by Van der Ven, Anton; Thomas, John C.; Xu, Qingchuan; Swoboda, Benjamin; Morgan, Dane


Book ID
120007723
Publisher
The American Physical Society
Year
2008
Tongue
English
Weight
308 KB
Volume
78
Category
Article
ISSN
1098-0121

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We report the prediction of impurity diffusion coefficients entirely from first principles, using density-functional theory (DFT) calculations. From DFT we obtain all microscopic parameters in the pre-factor and activation energy of impurity diffusion coefficients: (i) the correlation factor through